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CHEMDIV-ZINC02564539

 MMsINC code: MMs00883261
Type: Neutral
Formula: C16H24N2O3
SMILES:   O(C(=O)C(NC(=O)C(N)C(CC)C)Cc1ccccc1)C
InChI:   InChI=1/C16H24N2O3/c1-4-11(2)14(17)15(19)18-13(16(20)21-3)10-12-8-6-5-7-9-12/h5-9,11,13-14H,4,10,17H2,1-3H3,(H,18,19)/t11-,13+,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.93798  SlogP: 1.26027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11845  Sterimol/B1: 2.43516  Sterimol/B2: 4.79736  Sterimol/B3: 5.1512
  Sterimol/B4: 7.81192  Sterimol/L: 14.3114 
 
 Surface and Volume Properties
  Accessible surface: 555.811  Positive charged surface: 382.803  Negative charged surface: 173.008  Volume: 301.375
  Hydrophobic surface: 425.377  Hydrophilic surface: 130.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00883262
CHEMDIV-ZINC02564539